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Information card for entry 4505804
Preview
| Coordinates | 4505804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1:1 Molecular complex of 3,5-Dinitrosalicylic acid and trans-1,4-dithiane-1,4-dioxide |
|---|---|
| Chemical name | 1:1 Molecular complex of 3,5-Dinitrosalicylic acid and trans-1,4-dithiane-1,4-dioxide |
| Formula | C11 H12 N2 O9 S2 |
| Calculated formula | C11 H12 N2 O9 S2 |
| SMILES | N(=O)(=O)c1cc(C(=O)O)c(c(N(=O)=O)c1)O.O=S1CCS(=O)CC1 |
| Title of publication | Molecular Complexes of Some Mono- and Dicarboxylic Acids withtrans-1,4-Dithiane-1,4-dioxide |
| Authors of publication | Senthil Kumar, V. S.; Nangia, Ashwini; Katz, Amy K.; Carrell, H. L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 313 |
| a | 13.766 ± 0.003 Å |
| b | 6.2818 ± 0.0013 Å |
| c | 18.675 ± 0.004 Å |
| α | 90° |
| β | 111.53 ± 0.03° |
| γ | 90° |
| Cell volume | 1502.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505804.cif |
| 288183 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4505804.cif |
| 179594 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/58. |
4505804.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505804.cif |
| 53929 | 2012-04-20 | cif/ Adding structures of 4505802, 4505803, 4505804, 4505805 via cif-deposit CGI script. |
4505804.cif |
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Users of the data should acknowledge the original authors of the
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